N-(2,2-dimethyloxan-4-yl)-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 416999
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NC2CC(OCC2)(C)C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C23H34N2O5/c1-23(2)16-18(10-15-29-23)24-22(27)17-4-6-19(7-5-17)30-20-8-12-25(13-9-20)21(26)11-14-28-3/h4-7,18,20H,8-16H2,1-3H3,(H,24,27)
• InChIKey: MULRCWPFFLNEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.154284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86481994
• LogD (pH = 7.4): 0.86482036
• Log P: 0.86482036
• 摩尔折射率: 114.9039 cm^3
• 极化性: 44.462326 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -4.46
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6